Al-6619, [2h-Thieno[3,2-E]-1,2-Thiazine-6-Sulfonamide,2-(3-Hydroxyphenyl)-3-(4-Morpholinyl)-, 1,1-Di
Thuốc Gốc
Small Molecule
CTHH: C17H19N3O6S3
PTK: 457.544
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
457.544
Monoisotopic mass
457.043597425
InChI
InChI=1S/C17H19N3O6S3/c18-28(22,23)16-9-12-8-14(11-19-4-6-26-7-5-19)20(29(24,25)17(12)27-16)13-2-1-3-15(21)10-13/h1-3,8-10,21H,4-7,11H2,(H2,18,22,23)
InChI Key
InChIKey=PZLYYZPXSSNGJS-UHFFFAOYSA-N
IUPAC Name
2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-2H-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
Traditional IUPAC Name
2-(3-hydroxyphenyl)-3-(morpholin-4-ylmethyl)-1,1-dioxo-1$l^{6},7,2-thieno[3,2-e][1$l^{6},2]thiazine-6-sulfonamide
SMILES
NS(=O)(=O)C1=CC2=C(S1)S(=O)(=O)N(C(CN1CCOCC1)=C2)C1=CC(O)=CC=C1
Độ hòa tan
1.46e-01 g/l
logP
1.02
logS
-3.5
pKa (strongest acidic)
8.12
pKa (Strongest Basic)
4.31
PSA
130.24 Å2
Refractivity
108.92 m3·mol-1
Polarizability
44.46 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
7
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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